[Wien] SPIN ORBIT COUPLING and Band structure picture
ghimire.mpg at gmail.com
Mon Mar 26 05:30:12 CEST 2012
Dear Prof. Blaha and Wien users,
In wien2k-2011 version, I am facing few problems while running the scf
I have two questions in my hand:
1) When I am choosing the non-spin polarized case, and run the -dm and -orb
command with -so, it gives me an error stating
ERROR: option -orb does not exist !
ERROR: option -dm does not exist !
In the meantime, when I run spin-polarized mode with inclusion of all of
them, it runs smoothly without giving any error.
I observed many a times in non-spin polarized case that we can include the
U and SO in lower version of wien2k (08).
*Could anyone state what the exact reason can be?
2) Once the scf cycles complete successfully without error for LSDA+SO+U
mode, we intend to perform DOS and Bandstructure calculations.
While performing the Bandstructure calculations through w2web,
you will observe both the spin-up and spin-down mode. *In that context, I
suppose that when SOC is included, the energy bandstructure should also be
coupled into one (single band structure)*. But it does not happen so. We
are supposed to calculate xlapw1 -band up, xlapw1 -band dn, xlapwso -up/dn.
*In this cases, could anyone tell me which bandstructure plot should be
used (spin up or spin down) for interpreting the results because from
literatures, authors show single band structure picture. My understanding
may be wrong as I am new to SOC calculations. *
Please let me know the relevant answers to this point.
BTW, I am unable to get any literature where the up and down spin band
structure is shown together when SOC and LSDA+U are applied.
Thank you in advance
M. P. Ghimire
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